2-[(4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-hydroxymethyl]benzonitrile

C12H11N3OS2 — CID 146262218

IUPAC2-[(4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-hydroxymethyl]benzonitrile
SMILESCSc1nc(N)c(C(O)c2ccccc2C#N)s1
InChIInChI=1S/C12H11N3OS2/c1-17-12-15-11(14)10(18-12)9(16)8-5-3-2-4-7(8)6-13/h2-5,9,16H,14H2,1H3
InChIKeyLBXHBLLAFMJKQE-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.40
Rot. Bonds3

About 2-[(4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-hydroxymethyl]benzonitrile

2-[(4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-hydroxymethyl]benzonitrile (PubChem CID 146262218) has the molecular formula C12H11N3OS2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 2-[(4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-hydroxymethyl]benzonitrile.

Molecular Properties

Compound Name2-[(4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-hydroxymethyl]benzonitrile
PubChem CID146262218
Molecular FormulaC12H11N3OS2
Molecular Weight277.37 g/mol
Exact Mass277.03
IUPAC Name2-[(4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-hydroxymethyl]benzonitrile
SMILESCSc1nc(N)c(C(O)c2ccccc2C#N)s1
InChIInChI=1S/C12H11N3OS2/c1-17-12-15-11(14)10(18-12)9(16)8-5-3-2-4-7(8)6-13/h2-5,9,16H,14H2,1H3
InChIKeyLBXHBLLAFMJKQE-UHFFFAOYSA-N
XLogP2.40
TPSA82.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-hydroxymethyl]benzonitrile?
The IUPAC name of 2-[(4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-hydroxymethyl]benzonitrile (CID 146262218) is 2-[(4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-hydroxymethyl]benzonitrile.
What is the SMILES notation for 2-[(4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-hydroxymethyl]benzonitrile?
The canonical SMILES for 2-[(4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-hydroxymethyl]benzonitrile is CSc1nc(N)c(C(O)c2ccccc2C#N)s1.
What is the InChIKey of 2-[(4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-hydroxymethyl]benzonitrile?
The InChIKey is LBXHBLLAFMJKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3OS2/c1-17-12-15-11(14)10(18-12)9(16)8-5-3-2-4-7(8)6-13/h2-5,9,16H,14H2,1H3.
What are the key properties of 2-[(4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-hydroxymethyl]benzonitrile?
2-[(4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-hydroxymethyl]benzonitrile has a molecular weight of 277.37 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-hydroxymethyl]benzonitrile is sourced from PubChem (CID 146262218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).